(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one

C19H20BrNO3 — CID 26367527

IUPAC(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
SMILESCCOc1cc(C[C@@H]2C(=O)Nc3ccc(C)cc32)c(Br)cc1OC
InChIInChI=1S/C19H20BrNO3/c1-4-24-18-9-12(15(20)10-17(18)23-3)8-14-13-7-11(2)5-6-16(13)21-19(14)22/h5-7,9-10,14H,4,8H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyDMTLENGUNAYRDL-AWEZNQCLSA-N
MW390.28 g/mol
LogP4.44
Rot. Bonds5

About (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one

(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one (PubChem CID 26367527) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
PubChem CID26367527
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
SMILESCCOc1cc(C[C@@H]2C(=O)Nc3ccc(C)cc32)c(Br)cc1OC
InChIInChI=1S/C19H20BrNO3/c1-4-24-18-9-12(15(20)10-17(18)23-3)8-14-13-7-11(2)5-6-16(13)21-19(14)22/h5-7,9-10,14H,4,8H2,1-3H3,(H,21,22)/t14-/m0/s1
InChIKeyDMTLENGUNAYRDL-AWEZNQCLSA-N
XLogP4.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one with MolForge

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Related Compounds

3-[(2-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 43912483
(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367525
(3R)-5-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367950
(3R)-3-[(2-bromo-5-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367542
(3R)-3-[(3-bromo-4,5-diethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 95059746
5-bromo-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912764
(3R)-3-[(4-ethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 51539527
(3S)-3-[(2,5-dimethylphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 26367241
5-bromo-3-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912281
(3R)-5-chloro-3-[(4-ethoxy-3-methoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 51539730
3-[(2,4,5-trimethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912315
(2-bromo-5-ethoxy-4-methoxyphenyl)methanol
CID 893488

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
The IUPAC name of (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one (CID 26367527) is (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one.
What is the SMILES notation for (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
The canonical SMILES for (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one is CCOc1cc(C[C@@H]2C(=O)Nc3ccc(C)cc32)c(Br)cc1OC.
What is the InChIKey of (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
The InChIKey is DMTLENGUNAYRDL-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-4-24-18-9-12(15(20)10-17(18)23-3)8-14-13-7-11(2)5-6-16(13)21-19(14)22/h5-7,9-10,14H,4,8H2,1-3H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one?
(3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one has a molecular weight of 390.28 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 26367527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).